3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane

C44H80O2 — CID 18633536

IUPAC3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCCC)CC4)CC2)C3)CC1
InChIInChI=1S/C44H80O2/c1-3-5-7-9-11-13-15-33-45-41-21-17-37(18-22-41)39-25-29-43(30-26-39)35-44(36-43)31-27-40(28-32-44)38-19-23-42(24-20-38)46-34-16-14-12-10-8-6-4-2/h37-42H,3-36H2,1-2H3
InChIKeyDGOYQZRHFKPNJN-UHFFFAOYSA-N
MW641.12 g/mol
LogP13.79
Rot. Bonds20

About 3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane

3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane (PubChem CID 18633536) has the molecular formula C44H80O2 and a molecular weight of 641.12 g/mol. Its IUPAC name is 3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane.

Molecular Properties

Compound Name3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane
PubChem CID18633536
Molecular FormulaC44H80O2
Molecular Weight641.12 g/mol
Exact Mass640.62
IUPAC Name3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane
SMILESCCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCCC)CC4)CC2)C3)CC1
InChIInChI=1S/C44H80O2/c1-3-5-7-9-11-13-15-33-45-41-21-17-37(18-22-41)39-25-29-43(30-26-39)35-44(36-43)31-27-40(28-32-44)38-19-23-42(24-20-38)46-34-16-14-12-10-8-6-4-2/h37-42H,3-36H2,1-2H3
InChIKeyDGOYQZRHFKPNJN-UHFFFAOYSA-N
XLogP13.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.12
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The IUPAC name of 3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane (CID 18633536) is 3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane.
What is the SMILES notation for 3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The canonical SMILES for 3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane is CCCCCCCCCOC1CCC(C2CCC3(CC2)CC2(CCC(C4CCC(OCCCCCCCCC)CC4)CC2)C3)CC1.
What is the InChIKey of 3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
The InChIKey is DGOYQZRHFKPNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80O2/c1-3-5-7-9-11-13-15-33-45-41-21-17-37(18-22-41)39-25-29-43(30-26-39)35-44(36-43)31-27-40(28-32-44)38-19-23-42(24-20-38)46-34-16-14-12-10-8-6-4-2/h37-42H,3-36H2,1-2H3.
What are the key properties of 3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane?
3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane has a molecular weight of 641.12 g/mol, XLogP of 13.79, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(4-nonoxycyclohexyl)dispiro[5.1.58.16]tetradecane is sourced from PubChem (CID 18633536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).